ioChem-BD Browse module - Item page
Item metadata and files
Code snippets
Referenced by:
Manuscript title: Upgrading Sodium-Mediated Deprotonative Borylation to Catalytic Regimes: Regioselective Control and Mechanistic Implications
Journal: J. Am. Chem. Soc.
DOI: 10.1021/jacs.5c15994
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | McGinley, Ana | |
| dc.date.accessioned | 2025-08-11T14:23:49Z | - |
| dc.date.available | 2026-04-05T19:22:23Z | - |
| dc.date.created | 2025-08-11T16:23:33.176325+02:00 | |
| dc.date.issued | 2025-08-11T16:23:33.176325+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/473052 | - |
| dc.description.abstract | Geometry optimisation of Intermediate 3 cat with iminoborane approaching | |
| dc.publisher | University of Bern | |
| dc.relation | Original title: Upgrading Sodium-Mediated Deprotonative Borylation to Catalytic Regimes: Regioselective Control and Mechanistic Implications DOI: 10.1021/jacs.5c15994 Journal: J. Am. Chem. Soc. | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-568 | - |
| dc.relation.uri | http://dx.doi.org/10.1021/jacs.5c15994 | * |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | I3_Na_PMDETA_bthp_NBN | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | RwB97XD | |
| cml.basisset | 6-31G(D,P) 6-31+G(D,P) GEN | |
| cml.multiplicity | 1 | |
| cml.spintype | Restricted | |
| cml.shelltype | Closed | |
| cml.charge | 0 | |
| cml.energy.value | -2035.10038212 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C30H55BN5NaS | |
| cml.calculationtype | Geometry optimization Minimum | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | true | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | NaTMP_borylation_heterocycles - DOI: 10.19061/iochem-bd-6-568 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/473052
Item files in Browse 
HTML5 resume (see conditions inside)